(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

C22H24FN7O3S — CID 122660246

IUPAC(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@]5(=O)=NCCCCN5C(N)=N4)c3)on2)cn1
InChIInChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1
InChIKeyYLZAEXFJSJVFKG-XSJBNIOMSA-N
MW485.55 g/mol
LogP2.97
Rot. Bonds4

About (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (PubChem CID 122660246) has the molecular formula C22H24FN7O3S and a molecular weight of 485.55 g/mol. Its IUPAC name is (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.

Molecular Properties

Compound Name(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
PubChem CID122660246
Molecular FormulaC22H24FN7O3S
Molecular Weight485.55 g/mol
Exact Mass485.16
IUPAC Name(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@]5(=O)=NCCCCN5C(N)=N4)c3)on2)cn1
InChIInChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1
InChIKeyYLZAEXFJSJVFKG-XSJBNIOMSA-N
XLogP2.97
TPSA132.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The IUPAC name of (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (CID 122660246) is (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.
What is the SMILES notation for (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The canonical SMILES for (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@]5(=O)=NCCCCN5C(N)=N4)c3)on2)cn1.
What is the InChIKey of (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The InChIKey is YLZAEXFJSJVFKG-XSJBNIOMSA-N. The full InChI is InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1.
What are the key properties of (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine has a molecular weight of 485.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is sourced from PubChem (CID 122660246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).